(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C21H18F6N2O5S2 — CID 130366302

IUPAC(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H18F6N2O5S2/c1-10-28-8-15(35-10)11-2-3-16(13(6-11)20(22,23)24)36(33,34)12-7-14(17(30)31)29(9-12)18(32)19(4-5-19)21(25,26)27/h2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,30,31)/t12-,14+/m1/s1
InChIKeyHIJPESGQARLHGQ-OCCSQVGLSA-N
MW556.51 g/mol
LogP4.31
Rot. Bonds5

About (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 130366302) has the molecular formula C21H18F6N2O5S2 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID130366302
Molecular FormulaC21H18F6N2O5S2
Molecular Weight556.51 g/mol
Exact Mass556.06
IUPAC Name(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H18F6N2O5S2/c1-10-28-8-15(35-10)11-2-3-16(13(6-11)20(22,23)24)36(33,34)12-7-14(17(30)31)29(9-12)18(32)19(4-5-19)21(25,26)27/h2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,30,31)/t12-,14+/m1/s1
InChIKeyHIJPESGQARLHGQ-OCCSQVGLSA-N
XLogP4.31
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

US10689339, Example 63
CID 130366301
US10689339, Example 61
CID 130366509
(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366310
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754177
1-[2-[(2S,4R)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147037343
1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147359474
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
CID 163649979

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 130366302) is (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is Cc1ncc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)O)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1.
What is the InChIKey of (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HIJPESGQARLHGQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H18F6N2O5S2/c1-10-28-8-15(35-10)11-2-3-16(13(6-11)20(22,23)24)36(33,34)12-7-14(17(30)31)29(9-12)18(32)19(4-5-19)21(25,26)27/h2-3,6,8,12,14H,4-5,7,9H2,1H3,(H,30,31)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 556.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).